trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide

C28H24F3N3O4 — CID 129244011

IUPACtrans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
SMILESN#Cc1cc(-c2ccnc(NC(=O)[C@@H]3C[C@H]3c3ccc(OC(F)(F)F)cc3)c2)ccc1OC1CCOCC1
InChIInChI=1S/C28H24F3N3O4/c29-28(30,31)38-22-4-1-17(2-5-22)23-15-24(23)27(35)34-26-14-19(7-10-33-26)18-3-6-25(20(13-18)16-32)37-21-8-11-36-12-9-21/h1-7,10,13-14,21,23-24H,8-9,11-12,15H2,(H,33,34,35)/t23-,24+/m0/s1
InChIKeyPBIGZVKUQKIUMJ-BJKOFHAPSA-N
MW523.51 g/mol
LogP5.82
Rot. Bonds7

About trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide

trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide (PubChem CID 129244011) has the molecular formula C28H24F3N3O4 and a molecular weight of 523.51 g/mol. Its IUPAC name is trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
PubChem CID129244011
Molecular FormulaC28H24F3N3O4
Molecular Weight523.51 g/mol
Exact Mass523.17
IUPAC Nametrans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
SMILESN#Cc1cc(-c2ccnc(NC(=O)[C@@H]3C[C@H]3c3ccc(OC(F)(F)F)cc3)c2)ccc1OC1CCOCC1
InChIInChI=1S/C28H24F3N3O4/c29-28(30,31)38-22-4-1-17(2-5-22)23-15-24(23)27(35)34-26-14-19(7-10-33-26)18-3-6-25(20(13-18)16-32)37-21-8-11-36-12-9-21/h1-7,10,13-14,21,23-24H,8-9,11-12,15H2,(H,33,34,35)/t23-,24+/m0/s1
InChIKeyPBIGZVKUQKIUMJ-BJKOFHAPSA-N
XLogP5.82
TPSA93.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.51
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide (CID 129244011) is trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide is N#Cc1cc(-c2ccnc(NC(=O)[C@@H]3C[C@H]3c3ccc(OC(F)(F)F)cc3)c2)ccc1OC1CCOCC1.
What is the InChIKey of trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
The InChIKey is PBIGZVKUQKIUMJ-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H24F3N3O4/c29-28(30,31)38-22-4-1-17(2-5-22)23-15-24(23)27(35)34-26-14-19(7-10-33-26)18-3-6-25(20(13-18)16-32)37-21-8-11-36-12-9-21/h1-7,10,13-14,21,23-24H,8-9,11-12,15H2,(H,33,34,35)/t23-,24+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide has a molecular weight of 523.51 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 129244011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).